From owner-chemistry@ccl.net Fri Jul 14 03:46:01 2017
From: "Maria Dimitrova maria.dimitrova[]helsinki.fi" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: Auxiliary basis for copper for F12-MP2 calculation in Turbomole
Message-Id: <-52895-170714034334-1077-M31/Qw+7X01C0cxbywV7jg|-|server.ccl.net>
X-Original-From: "Maria  Dimitrova" <maria.dimitrova%a%helsinki.fi>
Date: Fri, 14 Jul 2017 03:43:33 -0400


Sent to CCL by: "Maria  Dimitrova" [maria.dimitrova++helsinki.fi]
Hello,

I would like to do an F12-MP2 calculation on a molecule with copper atoms in Turbomole, however as far as I see there is no suitable F12 basis set for copper yet. Is there a substitute that could used or at least tested to see if it produces meaningful results?

Best regards,
Maria Dimitrova


From owner-chemistry@ccl.net Fri Jul 14 10:45:00 2017
From: "Peterson, Kirk kipeters=wsu.edu" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL: Auxiliary basis for copper for F12-MP2 calculation in Turbomole
Message-Id: <-52896-170714104411-19237-4rkKI5pn14HnvsfsJAdWdg .. server.ccl.net>
X-Original-From: "Peterson, Kirk" <kipeters/a\wsu.edu>
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Date: Fri, 14 Jul 2017 14:44:02 +0000
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Sent to CCL by: "Peterson, Kirk" [kipeters|wsu.edu]
Dear Maria,

for orbital sets, you can use the aug-cc-pVnZ-PP (and aug-cc-pwCVnZ-PP) sets that use a 10 electron MCDHF ECP. There are then suitable auxiliary sets available for these. You should check out Hill, J. G.; Peterson, K. A. Journal of Chemical Theory And Computation 2012, 8, 518–526.  If you want to use all-electron sets, it gets a lot more ambiguous at this time and I’m not sure there are great choices available.

best regards,

-Kirk

> On Jul 14, 2017, at 12:43 AM, Maria Dimitrova maria.dimitrova[]helsinki.fi <owner-chemistry..ccl.net> wrote:
> 
> 
> Sent to CCL by: "Maria  Dimitrova" [maria.dimitrova++helsinki.fi]
> Hello,
> 
> I would like to do an F12-MP2 calculation on a molecule with copper atoms in Turbomole, however as far as I see there is no suitable F12 basis set for copper yet. Is there a substitute that could used or at least tested to see if it produces meaningful results?
> 
> Best regards,
> Maria Dimitrova
> 
> 
>